methyl 4-[4-[6-[10-(6,8-dimethylnaphthalen-2-yl)-2,6-dimethylanthracen-9-yl]-3-methylnaphthalen-2-yl]oxycarbonyl-2-methylphenyl]sulfonyl-3-methylbenzoate

C56H46O6S — CID 18711028

IUPACmethyl 4-[4-[6-[10-(6,8-dimethylnaphthalen-2-yl)-2,6-dimethylanthracen-9-yl]-3-methylnaphthalen-2-yl]oxycarbonyl-2-methylphenyl]sulfonyl-3-methylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)c2ccc(C(=O)Oc3cc4ccc(-c5c6ccc(C)cc6c(-c6ccc7cc(C)cc(C)c7c6)c6ccc(C)cc56)cc4cc3C)cc2C)c(C)c1
InChIInChI=1S/C56H46O6S/c1-31-10-18-46-48(23-31)53(45-17-9-32(2)24-49(45)54(46)41-14-12-39-22-33(3)21-34(4)47(39)29-41)40-13-11-38-30-50(35(5)25-44(38)28-40)62-56(58)43-16-20-52(37(7)27-43)63(59,60)51-19-15-42(26-36(51)6)55(57)61-8/h9-30H,1-8H3
InChIKeyKCBYMFQGLYHCDN-UHFFFAOYSA-N
MW847.04 g/mol
LogP13.63
Rot. Bonds7

About methyl 4-[4-[6-[10-(6,8-dimethylnaphthalen-2-yl)-2,6-dimethylanthracen-9-yl]-3-methylnaphthalen-2-yl]oxycarbonyl-2-methylphenyl]sulfonyl-3-methylbenzoate

methyl 4-[4-[6-[10-(6,8-dimethylnaphthalen-2-yl)-2,6-dimethylanthracen-9-yl]-3-methylnaphthalen-2-yl]oxycarbonyl-2-methylphenyl]sulfonyl-3-methylbenzoate (PubChem CID 18711028) has the molecular formula C56H46O6S and a molecular weight of 847.04 g/mol. Its IUPAC name is methyl 4-[4-[6-[10-(6,8-dimethylnaphthalen-2-yl)-2,6-dimethylanthracen-9-yl]-3-methylnaphthalen-2-yl]oxycarbonyl-2-methylphenyl]sulfonyl-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[6-[10-(6,8-dimethylnaphthalen-2-yl)-2,6-dimethylanthracen-9-yl]-3-methylnaphthalen-2-yl]oxycarbonyl-2-methylphenyl]sulfonyl-3-methylbenzoate
PubChem CID18711028
Molecular FormulaC56H46O6S
Molecular Weight847.04 g/mol
Exact Mass846.30
IUPAC Namemethyl 4-[4-[6-[10-(6,8-dimethylnaphthalen-2-yl)-2,6-dimethylanthracen-9-yl]-3-methylnaphthalen-2-yl]oxycarbonyl-2-methylphenyl]sulfonyl-3-methylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)c2ccc(C(=O)Oc3cc4ccc(-c5c6ccc(C)cc6c(-c6ccc7cc(C)cc(C)c7c6)c6ccc(C)cc56)cc4cc3C)cc2C)c(C)c1
InChIInChI=1S/C56H46O6S/c1-31-10-18-46-48(23-31)53(45-17-9-32(2)24-49(45)54(46)41-14-12-39-22-33(3)21-34(4)47(39)29-41)40-13-11-38-30-50(35(5)25-44(38)28-40)62-56(58)43-16-20-52(37(7)27-43)63(59,60)51-19-15-42(26-36(51)6)55(57)61-8/h9-30H,1-8H3
InChIKeyKCBYMFQGLYHCDN-UHFFFAOYSA-N
XLogP13.63
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.04
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze methyl 4-[4-[6-[10-(6,8-dimethylnaphthalen-2-yl)-2,6-dimethylanthracen-9-yl]-3-methylnaphthalen-2-yl]oxycarbonyl-2-methylphenyl]sulfonyl-3-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[6-[10-(6,8-dimethylnaphthalen-2-yl)-2,6-dimethylanthracen-9-yl]-3-methylnaphthalen-2-yl]oxycarbonyl-2-methylphenyl]sulfonyl-3-methylbenzoate?
The IUPAC name of methyl 4-[4-[6-[10-(6,8-dimethylnaphthalen-2-yl)-2,6-dimethylanthracen-9-yl]-3-methylnaphthalen-2-yl]oxycarbonyl-2-methylphenyl]sulfonyl-3-methylbenzoate (CID 18711028) is methyl 4-[4-[6-[10-(6,8-dimethylnaphthalen-2-yl)-2,6-dimethylanthracen-9-yl]-3-methylnaphthalen-2-yl]oxycarbonyl-2-methylphenyl]sulfonyl-3-methylbenzoate.
What is the SMILES notation for methyl 4-[4-[6-[10-(6,8-dimethylnaphthalen-2-yl)-2,6-dimethylanthracen-9-yl]-3-methylnaphthalen-2-yl]oxycarbonyl-2-methylphenyl]sulfonyl-3-methylbenzoate?
The canonical SMILES for methyl 4-[4-[6-[10-(6,8-dimethylnaphthalen-2-yl)-2,6-dimethylanthracen-9-yl]-3-methylnaphthalen-2-yl]oxycarbonyl-2-methylphenyl]sulfonyl-3-methylbenzoate is COC(=O)c1ccc(S(=O)(=O)c2ccc(C(=O)Oc3cc4ccc(-c5c6ccc(C)cc6c(-c6ccc7cc(C)cc(C)c7c6)c6ccc(C)cc56)cc4cc3C)cc2C)c(C)c1.
What is the InChIKey of methyl 4-[4-[6-[10-(6,8-dimethylnaphthalen-2-yl)-2,6-dimethylanthracen-9-yl]-3-methylnaphthalen-2-yl]oxycarbonyl-2-methylphenyl]sulfonyl-3-methylbenzoate?
The InChIKey is KCBYMFQGLYHCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46O6S/c1-31-10-18-46-48(23-31)53(45-17-9-32(2)24-49(45)54(46)41-14-12-39-22-33(3)21-34(4)47(39)29-41)40-13-11-38-30-50(35(5)25-44(38)28-40)62-56(58)43-16-20-52(37(7)27-43)63(59,60)51-19-15-42(26-36(51)6)55(57)61-8/h9-30H,1-8H3.
What are the key properties of methyl 4-[4-[6-[10-(6,8-dimethylnaphthalen-2-yl)-2,6-dimethylanthracen-9-yl]-3-methylnaphthalen-2-yl]oxycarbonyl-2-methylphenyl]sulfonyl-3-methylbenzoate?
methyl 4-[4-[6-[10-(6,8-dimethylnaphthalen-2-yl)-2,6-dimethylanthracen-9-yl]-3-methylnaphthalen-2-yl]oxycarbonyl-2-methylphenyl]sulfonyl-3-methylbenzoate has a molecular weight of 847.04 g/mol, XLogP of 13.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[6-[10-(6,8-dimethylnaphthalen-2-yl)-2,6-dimethylanthracen-9-yl]-3-methylnaphthalen-2-yl]oxycarbonyl-2-methylphenyl]sulfonyl-3-methylbenzoate is sourced from PubChem (CID 18711028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).